============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 2 1.040 1.296 5.612 3.342 -99.200 -91.000 TRP6 2 1.020 2.909 4.638 1.848 -99.200 -91.000 TRP 4 1.040 -4.300 -5.058 1.728 -99.200 -91.000 TRP6 4 1.020 -2.573 -5.746 3.239 -99.200 -91.000 TRP 9 1.040 -0.524 -0.835 5.019 -99.200 -91.000 TRP6 9 1.020 -2.845 -0.233 4.862 -99.200 -91.000 TRP 11 1.040 0.257 8.641 -1.748 -99.200 -91.000 TRP6 11 1.020 -0.166 9.204 0.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A20 SER 1 HA -0.98 -0.07 0.21 -0.75 4.49 2.89 1le1A20 SER 1 HB2 -0.37 -0.04 0.01 -0.04 3.95 3.50 1le1A20 SER 1 HB3 -0.25 0.05 -0.04 -0.04 3.93 3.65 1le1A20 TRP 2 H -0.10 0.06 0.07 -0.55 7.97 7.45 1le1A20 TRP 2 HA 0.20 0.31 0.73 -0.75 4.62 5.10 1le1A20 TRP 2 HB2 -0.15 -0.04 0.13 -0.04 3.23 3.12 1le1A20 TRP 2 HB3 -0.01 -0.01 -0.02 -0.04 3.23 3.16 1le1A20 TRP 2 HD1 0.22 -0.02 0.04 -0.04 7.22 7.42 1le1A20 TRP 2 HE1 0.07 -0.01 -0.01 -0.04 10.20 10.21 1le1A20 TRP 2 HE3 0.36 0.05 -0.52 -0.04 7.59 7.44 1le1A20 TRP 2 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.31 1le1A20 TRP 2 HZ3 0.20 0.10 -0.09 -0.04 7.13 7.31 1le1A20 TRP 2 HH2 0.06 -0.01 -0.03 -0.04 7.19 7.17 1le1A20 THR 3 H 0.46 0.80 0.51 -0.55 8.28 9.50 1le1A20 THR 3 HA 0.54 0.08 0.74 -0.75 4.39 5.00 1le1A20 THR 3 HB 0.13 -0.05 0.03 -0.04 4.32 4.39 1le1A20 THR 3 HG23 0.14 0.00 0.05 -0.04 1.22 1.37 1le1A20 TRP 4 H 0.36 0.14 0.15 -0.55 7.97 8.08 1le1A20 TRP 4 HA -0.30 0.17 0.82 -0.75 4.62 4.56 1le1A20 TRP 4 HB2 -1.19 0.03 0.00 -0.04 3.23 2.03 1le1A20 TRP 4 HB3 -0.28 -0.00 0.13 -0.04 3.23 3.04 1le1A20 TRP 4 HD1 -0.15 0.02 -0.13 -0.04 7.22 6.91 1le1A20 TRP 4 HE1 -0.14 0.03 -0.03 -0.04 10.20 10.01 1le1A20 TRP 4 HE3 -1.80 0.03 -0.24 -0.04 7.59 5.54 1le1A20 TRP 4 HZ2 -0.14 0.06 -0.03 -0.04 7.44 7.29 1le1A20 TRP 4 HZ3 -0.47 0.05 -0.20 -0.04 7.13 6.46 1le1A20 TRP 4 HH2 -0.16 0.08 -0.06 -0.04 7.19 7.01 1le1A20 GLU 5 H -0.56 0.86 0.30 -0.55 8.60 8.65 1le1A20 GLU 5 HA -0.23 0.11 0.85 -0.75 4.29 4.26 1le1A20 GLU 5 HB2 -0.07 0.01 -0.10 -0.04 2.09 1.89 1le1A20 GLU 5 HB3 -0.18 0.04 0.10 -0.04 1.99 1.90 1le1A20 GLU 5 HG2 -0.08 -0.00 -0.04 -0.04 2.34 2.18 1le1A20 GLU 5 HG3 -0.17 0.01 -0.17 -0.04 2.34 1.97 1le1A20 ASN 6 H -0.39 0.20 0.01 -0.55 8.53 7.81 1le1A20 ASN 6 HA -0.12 0.02 0.32 -0.75 4.76 4.23 1le1A20 ASN 6 HB2 -0.16 0.03 -0.08 -0.04 2.88 2.63 1le1A20 ASN 6 HB3 -0.08 0.04 0.10 -0.04 2.79 2.81 1le1A20 ASN 6 HD21 -0.05 0.02 -0.00 -0.04 7.03 6.96 1le1A20 ASN 6 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 1le1A20 GLY 7 H -1.72 0.05 -0.08 -0.55 8.43 6.14 1le1A20 GLY 7 HA2 -0.35 -0.03 0.33 -0.51 4.01 3.44 1le1A20 GLY 7 HA3 -0.32 0.17 0.76 -0.51 4.01 4.11 1le1A20 LYS 8 H -1.01 0.65 -0.11 -0.55 8.42 7.40 1le1A20 LYS 8 HA -0.30 0.12 0.83 -0.75 4.32 4.21 1le1A20 LYS 8 HB2 -0.23 0.07 0.00 -0.04 1.87 1.67 1le1A20 LYS 8 HB3 -0.08 0.02 0.01 -0.04 1.79 1.70 1le1A20 LYS 8 HG2 -0.23 -0.02 -0.36 -0.04 1.46 0.82 1le1A20 LYS 8 HG3 -0.11 -0.01 -0.08 -0.04 1.46 1.22 1le1A20 LYS 8 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 1le1A20 LYS 8 HD3 -0.12 0.17 0.01 -0.04 1.68 1.70 1le1A20 LYS 8 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1le1A20 LYS 8 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1le1A20 TRP 9 H 0.13 0.17 0.15 -0.55 7.97 7.88 1le1A20 TRP 9 HA 0.21 0.14 0.85 -0.75 4.62 5.07 1le1A20 TRP 9 HB2 -0.07 -0.02 0.11 -0.04 3.23 3.21 1le1A20 TRP 9 HB3 0.21 0.04 -0.06 -0.04 3.23 3.38 1le1A20 TRP 9 HD1 0.05 0.01 -0.02 -0.04 7.22 7.22 1le1A20 TRP 9 HE1 0.13 0.00 -0.06 -0.04 10.20 10.23 1le1A20 TRP 9 HE3 0.35 0.08 -0.62 -0.04 7.59 7.36 1le1A20 TRP 9 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 1le1A20 TRP 9 HZ3 0.20 0.02 -0.12 -0.04 7.13 7.20 1le1A20 TRP 9 HH2 0.04 -0.00 -0.04 -0.04 7.19 7.15 1le1A20 THR 10 H 0.60 0.81 0.41 -0.55 8.28 9.54 1le1A20 THR 10 HA 0.48 0.12 0.72 -0.75 4.39 4.96 1le1A20 THR 10 HB 0.18 0.03 -0.06 -0.04 4.32 4.43 1le1A20 THR 10 HG23 0.11 0.00 -0.08 -0.04 1.22 1.21 1le1A20 TRP 11 H 0.20 0.20 0.13 -0.55 7.97 7.96 1le1A20 TRP 11 HA -0.25 0.24 0.64 -0.75 4.62 4.49 1le1A20 TRP 11 HB2 -1.25 -0.02 -0.06 -0.04 3.23 1.86 1le1A20 TRP 11 HB3 -0.41 -0.01 0.09 -0.04 3.23 2.85 1le1A20 TRP 11 HD1 -0.19 -0.03 -0.25 -0.04 7.22 6.70 1le1A20 TRP 11 HE1 -0.16 -0.02 -0.06 -0.04 10.20 9.93 1le1A20 TRP 11 HE3 -2.24 -0.03 -0.12 -0.04 7.59 5.15 1le1A20 TRP 11 HZ2 -0.14 -0.04 -0.01 -0.04 7.44 7.22 1le1A20 TRP 11 HZ3 -0.42 -0.07 0.02 -0.04 7.13 6.63 1le1A20 TRP 11 HH2 -0.11 -0.03 0.01 -0.04 7.19 7.01 1le1A20 LYS 12 H -0.45 0.36 -0.01 -0.55 8.42 7.77 1le1A20 LYS 12 HA -0.01 0.19 0.63 -0.75 4.32 4.38 1le1A20 LYS 12 HB2 -0.05 0.00 0.05 -0.04 1.87 1.83 1le1A20 LYS 12 HB3 -0.04 -0.01 -0.12 -0.04 1.79 1.58 1le1A20 LYS 12 HG2 -0.14 0.07 0.02 -0.04 1.46 1.36 1le1A20 LYS 12 HG3 -0.15 0.02 0.04 -0.04 1.46 1.33 1le1A20 LYS 12 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1le1A20 LYS 12 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 1le1A20 LYS 12 HE2 -0.05 0.01 0.01 -0.04 2.99 2.91 1le1A20 LYS 12 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92